N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 573631
• Molecular Formular: C15H23N7O
• Molecular Mass: 317.38942
• Monoisotopic Mass: 317.19640839
• SMILES: n1(c(nnc1)CCNc1c2c(ncn1)CCNCC2)CCOC
• Canonical SMILES: COCCn1cnnc1CCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C15H23N7O/c1-23-9-8-22-11-20-21-14(22)4-7-17-15-12-2-5-16-6-3-13(12)18-10-19-15/h10-11,16H,2-9H2,1H3,(H,17,18,19)
• InChIKey: RUGKDDXIEWXGQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-{2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.0191426
• LogD (pH = 7.4): -2.917625
• Log P: -0.8338757
• Molar Refractivity: 91.7146 cm^3
• Polarizability: 32.98498 Å^3
• Polar Surface Area: 89.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.69
• LOG S: -1.23
• Polar Surface Area: 89.78 Å^2
• Rotatable Bonds: 7